1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione

C29H26N2O2S — CID 15957773

IUPAC1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(Sc2cc(C)cc(C)c2)n(Cc2c3ccccc3cc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C29H26N2O2S/c1-4-23-27(32)30-29(33)31(28(23)34-22-14-18(2)13-19(3)15-22)17-26-24-11-7-5-9-20(24)16-21-10-6-8-12-25(21)26/h5-16H,4,17H2,1-3H3,(H,30,32,33)
InChIKeyWIDNBXBPIWKNRC-UHFFFAOYSA-N
MW466.61 g/mol
LogP6.22
Rot. Bonds5

About 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione

1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione (PubChem CID 15957773) has the molecular formula C29H26N2O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
PubChem CID15957773
Molecular FormulaC29H26N2O2S
Molecular Weight466.61 g/mol
Exact Mass466.17
IUPAC Name1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione
SMILESCCc1c(Sc2cc(C)cc(C)c2)n(Cc2c3ccccc3cc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C29H26N2O2S/c1-4-23-27(32)30-29(33)31(28(23)34-22-14-18(2)13-19(3)15-22)17-26-24-11-7-5-9-20(24)16-21-10-6-8-12-25(21)26/h5-16H,4,17H2,1-3H3,(H,30,32,33)
InChIKeyWIDNBXBPIWKNRC-UHFFFAOYSA-N
XLogP6.22
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
The IUPAC name of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione (CID 15957773) is 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
The canonical SMILES for 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione is CCc1c(Sc2cc(C)cc(C)c2)n(Cc2c3ccccc3cc3ccccc23)c(=O)[nH]c1=O.
What is the InChIKey of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
The InChIKey is WIDNBXBPIWKNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O2S/c1-4-23-27(32)30-29(33)31(28(23)34-22-14-18(2)13-19(3)15-22)17-26-24-11-7-5-9-20(24)16-21-10-6-8-12-25(21)26/h5-16H,4,17H2,1-3H3,(H,30,32,33).
What are the key properties of 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione?
1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione has a molecular weight of 466.61 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)-6-(3,5-dimethylphenyl)sulfanyl-5-ethylpyrimidine-2,4-dione is sourced from PubChem (CID 15957773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).